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ASINEX-ZINC00290140

 MMsINC code: MMs00110319
Type: Neutral
Formula: C11H15NO
SMILES:   O1CCc2c(cccc2)C1CNC
InChI:   InChI=1/C11H15NO/c1-12-8-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11-12H,6-8H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.45189  SlogP: 1.61527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708031  Sterimol/B1: 2.56505  Sterimol/B2: 3.45893  Sterimol/B3: 4.45315
  Sterimol/B4: 5.45796  Sterimol/L: 12.0397 
 
 Surface and Volume Properties
  Accessible surface: 393.307  Positive charged surface: 304.263  Negative charged surface: 89.0446  Volume: 189.875
  Hydrophobic surface: 364.759  Hydrophilic surface: 28.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00110320
ASINEX-ZINC00290140